1-[1-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperidin-3-yl]pyrrolidin-2-one;molecular hydrogen

C24H28F2N6O — CID 162227127

IUPAC1-[1-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperidin-3-yl]pyrrolidin-2-one;molecular hydrogen
SMILESCc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc(N2CCCC(N3CCCC3=O)C2)c1.[H][H]
InChIInChI=1S/C24H26F2N6O.H2/c1-16-8-19(28-24-27-15-32(29-24)22-11-17(25)10-18(26)12-22)13-21(9-16)30-6-2-4-20(14-30)31-7-3-5-23(31)33;/h8-13,15,20H,2-7,14H2,1H3,(H,28,29);1H
InChIKeyZUXHGBDASQXVOI-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.43
Rot. Bonds5

About 1-[1-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperidin-3-yl]pyrrolidin-2-one;molecular hydrogen

1-[1-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperidin-3-yl]pyrrolidin-2-one;molecular hydrogen (PubChem CID 162227127) has the molecular formula C24H28F2N6O and a molecular weight of 454.53 g/mol. Its IUPAC name is 1-[1-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperidin-3-yl]pyrrolidin-2-one;molecular hydrogen.

Molecular Properties

Compound Name1-[1-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperidin-3-yl]pyrrolidin-2-one;molecular hydrogen
PubChem CID162227127
Molecular FormulaC24H28F2N6O
Molecular Weight454.53 g/mol
Exact Mass454.23
IUPAC Name1-[1-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperidin-3-yl]pyrrolidin-2-one;molecular hydrogen
SMILESCc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc(N2CCCC(N3CCCC3=O)C2)c1.[H][H]
InChIInChI=1S/C24H26F2N6O.H2/c1-16-8-19(28-24-27-15-32(29-24)22-11-17(25)10-18(26)12-22)13-21(9-16)30-6-2-4-20(14-30)31-7-3-5-23(31)33;/h8-13,15,20H,2-7,14H2,1H3,(H,28,29);1H
InChIKeyZUXHGBDASQXVOI-UHFFFAOYSA-N
XLogP4.43
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperidin-3-yl]pyrrolidin-2-one;molecular hydrogen?
The IUPAC name of 1-[1-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperidin-3-yl]pyrrolidin-2-one;molecular hydrogen (CID 162227127) is 1-[1-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperidin-3-yl]pyrrolidin-2-one;molecular hydrogen.
What is the SMILES notation for 1-[1-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperidin-3-yl]pyrrolidin-2-one;molecular hydrogen?
The canonical SMILES for 1-[1-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperidin-3-yl]pyrrolidin-2-one;molecular hydrogen is Cc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc(N2CCCC(N3CCCC3=O)C2)c1.[H][H].
What is the InChIKey of 1-[1-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperidin-3-yl]pyrrolidin-2-one;molecular hydrogen?
The InChIKey is ZUXHGBDASQXVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N6O.H2/c1-16-8-19(28-24-27-15-32(29-24)22-11-17(25)10-18(26)12-22)13-21(9-16)30-6-2-4-20(14-30)31-7-3-5-23(31)33;/h8-13,15,20H,2-7,14H2,1H3,(H,28,29);1H.
What are the key properties of 1-[1-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperidin-3-yl]pyrrolidin-2-one;molecular hydrogen?
1-[1-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperidin-3-yl]pyrrolidin-2-one;molecular hydrogen has a molecular weight of 454.53 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperidin-3-yl]pyrrolidin-2-one;molecular hydrogen is sourced from PubChem (CID 162227127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).